MMsINC Database Search


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MMsINC code: MMs00516283

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccccc1CNc1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C22H21N3O2/c1-26-21-9-5-3-7-16(21)14-23-17-11-12-19-18(13-17)24-15-25(19)20-8-4-6-10-22(20)27-2/h3-13,15,23H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.44 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.18757	SlogP: 4.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0709956	Sterimol/B1: 2.55216	Sterimol/B2: 3.60167	Sterimol/B3: 4.35322
Sterimol/B4: 6.7454	Sterimol/L: 18.6726

Surface and Volume Properties
Accessible surface: 650.675	Positive charged surface: 449.766	Negative charged surface: 200.91	Volume: 358
Hydrophobic surface: 600.181	Hydrophilic surface: 50.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.